(22R,23S)-22-(4-hydroxyphenyl)-23-[(1S,8R,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-13-oxahexacyclo[16.3.2.05,21.06,11.012,20.014,19]tricosa-1,3,5(21),6(11),7,9,12(20),14,16,18-decaene-2,4,8,16-tetrol

Details

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Internal ID bcb1f52f-48ec-47cf-a59b-905ad0889a1f
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (22R,23S)-22-(4-hydroxyphenyl)-23-[(1S,8R,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-13-oxahexacyclo[16.3.2.05,21.06,11.012,20.014,19]tricosa-1,3,5(21),6(11),7,9,12(20),14,16,18-decaene-2,4,8,16-tetrol
SMILES (Canonical) C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7C(C8=C(C=C(C9=C8C1=C(C2=C9C=C(C=C2)O)OC2=CC(=CC7=C21)O)O)O)C1=CC=C(C=C1)O)O
SMILES (Isomeric) C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@H]7[C@@H](C8=C(C=C(C9=C8C1=C(C2=C9C=C(C=C2)O)OC2=CC(=CC7=C21)O)O)O)C1=CC=C(C=C1)O)O
InChI InChI=1S/C56H38O12/c57-26-7-1-23(2-8-26)43-46-35(16-30(61)19-38(46)64)51-47-36(17-31(62)20-41(47)67-55(51)25-5-11-28(59)12-6-25)49(43)50-37-18-32(63)21-42-48(37)54-53-45(34-15-29(60)13-14-33(34)56(54)68-42)39(65)22-40(66)52(53)44(50)24-3-9-27(58)10-4-24/h1-22,43-44,49-51,55,57-66H/t43-,44+,49-,50-,51+,55-/m1/s1
InChI Key MHXQOSXHVFCPEQ-XJTUWPBQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H38O12
Molecular Weight 902.90 g/mol
Exact Mass 902.23632664 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 10.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (22R,23S)-22-(4-hydroxyphenyl)-23-[(1S,8R,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-13-oxahexacyclo[16.3.2.05,21.06,11.012,20.014,19]tricosa-1,3,5(21),6(11),7,9,12(20),14,16,18-decaene-2,4,8,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.51% 91.11%
CHEMBL242 Q92731 Estrogen receptor beta 98.14% 98.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.56% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.75% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.73% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.14% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 90.77% 91.49%
CHEMBL2581 P07339 Cathepsin D 90.14% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.48% 95.56%
CHEMBL3194 P02766 Transthyretin 87.56% 90.71%
CHEMBL4530 P00488 Coagulation factor XIII 82.08% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.21% 95.78%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.83% 97.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Vitis amurensis

Cross-Links

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PubChem 16139607
LOTUS LTS0126970
wikiData Q105164369